(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate

C13H15N3O3 — CID 7091278

IUPAC(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
SMILES[NH3+]CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyAJHCSUXXECOXOY-LLVKDONJSA-N
MW261.28 g/mol
LogP-1.81
Rot. Bonds5

About (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate

(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 7091278) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID7091278
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
SMILES[NH3+]CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyAJHCSUXXECOXOY-LLVKDONJSA-N
XLogP-1.81
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate (CID 7091278) is (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate is [NH3+]CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is AJHCSUXXECOXOY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate?
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 261.28 g/mol, XLogP of -1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7091278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).